3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine

C26H28BrN3O2 — CID 66537940

IUPAC3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCCOc1cc(CNCCCc2nc3ccccc3[nH]2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C26H28BrN3O2/c1-2-31-24-15-20(21(27)16-25(24)32-18-19-9-4-3-5-10-19)17-28-14-8-13-26-29-22-11-6-7-12-23(22)30-26/h3-7,9-12,15-16,28H,2,8,13-14,17-18H2,1H3,(H,29,30)
InChIKeyARGTYLDRMWPXIH-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.03
Rot. Bonds11

About 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine (PubChem CID 66537940) has the molecular formula C26H28BrN3O2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
PubChem CID66537940
Molecular FormulaC26H28BrN3O2
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCCOc1cc(CNCCCc2nc3ccccc3[nH]2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C26H28BrN3O2/c1-2-31-24-15-20(21(27)16-25(24)32-18-19-9-4-3-5-10-19)17-28-14-8-13-26-29-22-11-6-7-12-23(22)30-26/h3-7,9-12,15-16,28H,2,8,13-14,17-18H2,1H3,(H,29,30)
InChIKeyARGTYLDRMWPXIH-UHFFFAOYSA-N
XLogP6.03
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66538715
3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66538056
3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529028
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 66528949
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66538295
2-(1H-benzimidazol-2-yl)-N-[(2-phenylmethoxyphenyl)methyl]ethanamine
CID 66526963
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
2-(1H-benzimidazol-2-yl)-N-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
3-(1H-benzimidazol-2-yl)-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528595
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66527042

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine (CID 66537940) is 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine is CCOc1cc(CNCCCc2nc3ccccc3[nH]2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The InChIKey is ARGTYLDRMWPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O2/c1-2-31-24-15-20(21(27)16-25(24)32-18-19-9-4-3-5-10-19)17-28-14-8-13-26-29-22-11-6-7-12-23(22)30-26/h3-7,9-12,15-16,28H,2,8,13-14,17-18H2,1H3,(H,29,30).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine has a molecular weight of 494.43 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66537940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).